1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid

C12H21N5O2 — CID 114133017

IUPAC1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
SMILESCCN(CCNCCn1cc(C(=O)O)nn1)C1CC1
InChIInChI=1S/C12H21N5O2/c1-2-16(10-3-4-10)7-5-13-6-8-17-9-11(12(18)19)14-15-17/h9-10,13H,2-8H2,1H3,(H,18,19)
InChIKeyDYGVXRUCMZDPIT-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.05
Rot. Bonds9

About 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid

1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 114133017) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
PubChem CID114133017
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
SMILESCCN(CCNCCn1cc(C(=O)O)nn1)C1CC1
InChIInChI=1S/C12H21N5O2/c1-2-16(10-3-4-10)7-5-13-6-8-17-9-11(12(18)19)14-15-17/h9-10,13H,2-8H2,1H3,(H,18,19)
InChIKeyDYGVXRUCMZDPIT-UHFFFAOYSA-N
XLogP0.05
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
1-[2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103253419
1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 103247747
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]triazole-4-carboxylic acid
CID 114128422
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
CID 103263440
1-[2-[(1-hydroxycyclobutyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103268366
1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103256339
1-[2-[cyclopentyl(methyl)amino]ethyl]triazole-4-carboxylic acid
CID 43267317
1-[2-[(2-methylcyclopentyl)amino]ethyl]triazole-4-carboxylic acid
CID 103251315
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
CID 103239565

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid (CID 114133017) is 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid is CCN(CCNCCn1cc(C(=O)O)nn1)C1CC1.
What is the InChIKey of 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is DYGVXRUCMZDPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-2-16(10-3-4-10)7-5-13-6-8-17-9-11(12(18)19)14-15-17/h9-10,13H,2-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 0.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 114133017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).